Electronic structure of the layer compounds GaSe and InSe in a tight-binding approach
Electronic structure of the layer compounds GaSe and InSe in a tight-binding approach
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DOI：
10.1103/physrevb.65.125206
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发表时间：
2002-03-15
影响因子：
3.7
通讯作者：
Devos, I
中科院分区：
文献类型：
--
作者：
Camara, MOD;Mauger, A;Devos, I
采用紧密结合的方法研究了III-VI层化合物GaSe和InSe的三维能带结构。在约束优化技术的框架下，利用共轭梯度法拟合sp(3)s（*）基上的伪哈密顿矩阵元素，以再现非局部伪势带结构。结果与光学和光电实验数据吻合较好。只有一小部分eV违反了共价键的标度定律，这表明层间相互作用不仅仅是范德华式的。
The three-dimensional band structure of the III-VI layer compounds GaSe and InSe has been investigated in the tight-binding approach. The pseudo-Hamiltonian matrix elements in the sp(3)s(*) basis are fit in order to reproduce the nonlocal pseudopotential band structure, in the framework of constrained optimization techniques using the conjugate gradient method. The results are in good agreement with the optical and photoemission experimental data. The scaling laws appropriate to the covalent bonding are violated by a fraction of eV only, which suggests that the interlayer interactions are not solely of the van der Waals type.